GENERAL INFO

Title: 000168796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.247780168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8200 -0.4894 -0.6240 1.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1308 -101.8566 -99.0826 0.2310 5.1494 -2.7167

JOB |

Energies

Energy Value Units
SCF Done: -734.247766514 Eh
Zero-point correction 0.336492 Eh
Thermal correction to Energy 0.352404 Eh
Thermal correction to Enthalpy 0.353349 Eh
Thermal correction to Gibbs Free Energy 0.294435 Eh
Sum of electronic and zero-point Energies -733.911275 Eh
Sum of electronic and thermal Energies -733.895362 Eh
Sum of electronic and thermal Enthalpies -733.894418 Eh
Sum of electronic and thermal Free Energies -733.953332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8365 -0.4045 -0.6364 1.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1463 -101.7851 -99.1804 -0.4805 5.3283 -2.5106

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